Molecule card · MolClass #9110

Desmethyldesipramine

Desmethyldesipramine: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: DesmethyldesipramineBlood Brain Barrier · compound_name
MolClass ID: 9110
InChIKey: XJWJQDZWUYUIEM-UHFFFAOYSA-N
Canonical SMILES: NCCCN2c3ccccc3(CCc1ccccc12)
Standard InChI: InChI=1S/C17H20N2/c18-12-5-13-19-16-8-3-1-6-14(16)10-11-15-7-2-4-9-17(15)19/h1-4,6-9H,5,10-13,18H2
Stored Murcko scaffold: c1ccc2c(c1)Nc3ccccc3CC2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

LOPAC 00508#312
LOPAC 00500#396
LOPAC 00511#637
LOPAC 01242#1074
1917323#12981
1917382#12989
1917432#12999
1236632#13052
1541871#17207
Cl.CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc12#153813
Cl.CNCCCN1c2ccccc2CCc2ccccc12#153820
Cl.CN(C)CCCN1c2ccccc2CCc2ccccc12#153823
CC(CN(C)C)CN1c2ccccc2CCc2ccccc12.OC(=O)C=CC(O)=O#154084

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 252.355 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.047; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Blood Brain Barrier
Dataset #7 · Desmethyldesipramine